Summary

IMPPAT Phytochemical identifier: IMPHY002841

Phytochemical name: Taxifolin 3'-glucoside

Synonymous chemical names:
taxifolin-3'-glucoside, taxifolin-3’-glucoside

External chemical identifiers:
CID:14282774, ZINC:ZINC000034264756, FDASRS:779OJU5O9Q, SureChEMBL:SCHEMBL3776571, MolPort-001-740-891

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(ccc2O)[C@H]2Oc3cc(O)cc(c3C(=O)[C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18+,19-,20-,21-/m1/s1

InChIKey:
CZOXIGOPZRIBJM-JUIPTLLLSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6O))))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cC(C)=O, cO, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2cccc(OC3CCCCO3)c2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Dihydroflavonols

NP-Likeness score: 2.523

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Chemical structure download